6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one

C46H51N2O7+ — CID 162791394

About 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one

6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one (PubChem CID 162791394) has the molecular formula C46H51N2O7+ and a molecular weight of 743.92 g/mol. Its IUPAC name is 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one.

Molecular Properties

• Compound Name: 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
• PubChem CID: 162791394
• Molecular Formula: C46H51N2O7+
• Molecular Weight: 743.92 g/mol
• Exact Mass: 743.37
• IUPAC Name: 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
• SMILES: CCc1ccc2cccc(CCO)c2c1Cc1c(CC(Cc2cc[nH]c2)C(O)CC(=O)C(CC2=C[CH+]N=C2)Cc2ccc(O)c(OC)c2)ccc(O)c1OC
• InChI: InChI=1S/C46H50N2O7/c1-4-32-9-10-33-6-5-7-34(16-19-49)45(33)38(32)25-39-35(11-13-41(51)46(39)55-3)24-37(22-31-15-18-48-28-31)43(53)26-42(52)36(21-30-14-17-47-27-30)20-29-8-12-40(50)44(23-29)54-2/h5-15,17-18,23,27-28,36-37,43,48-49,53H,4,16,19-22,24-26H2,1-3H3,(H-,50,51)/p+1
• InChIKey: MOTUTNLZYIMNNT-UHFFFAOYSA-O
• XLogP: 7.43
• TPSA: 144.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.92
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one?

The IUPAC name of 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one (CID 162791394) is 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one.

What is the SMILES notation for 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one?

The canonical SMILES for 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one is CCc1ccc2cccc(CCO)c2c1Cc1c(CC(Cc2cc[nH]c2)C(O)CC(=O)C(CC2=C[CH+]N=C2)Cc2ccc(O)c(OC)c2)ccc(O)c1OC.

What is the InChIKey of 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one?

The InChIKey is MOTUTNLZYIMNNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H50N2O7/c1-4-32-9-10-33-6-5-7-34(16-19-49)45(33)38(32)25-39-35(11-13-41(51)46(39)55-3)24-37(22-31-15-18-48-28-31)43(53)26-42(52)36(21-30-14-17-47-27-30)20-29-8-12-40(50)44(23-29)54-2/h5-15,17-18,23,27-28,36-37,43,48-49,53H,4,16,19-22,24-26H2,1-3H3,(H-,50,51)/p+1.

What are the key properties of 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one?

6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one has a molecular weight of 743.92 g/mol, XLogP of 7.43, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[2-ethyl-8-(2-hydroxyethyl)naphthalen-1-yl]methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one is sourced from PubChem (CID 162791394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).